# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 11:24:48 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2,3-dichlorophenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cccc(Cl)c1Cl
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 6B0  6B0  (2,3-dichlorophenyl)methanol  ligand  16  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6B0
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 6B0  O01  O   OH1   0  -0.663   3.6165   0.1675   0.0311
 6B0  C02  C   CH2   0  -0.177   2.3877   0.8395   0.0538
 6B0  C03  C   CR6   0   0.113   1.2625  -0.1595   0.0255
 6B0  C04  C   CR16  0  -0.312   1.4995  -1.5289  -0.0009
 6B0  C05  C   CR16  0  -0.236   0.4479  -2.4333  -0.0295
 6B0  C06  C   CR16  0  -0.239  -0.8630  -1.9910  -0.0318
 6B0  C07  C   CR6   0   0.018  -1.1150  -0.6282  -0.0053
 6B0  CL1  CL  CL    0  -0.099  -2.7463  -0.0713  -0.0080
 6B0  C09  C   CR6   0  -0.059  -0.0617   0.2784   0.0235
 6B0  CL2  CL  CL    0  -0.096  -0.3932   1.9726   0.0565
 6B0  H1   H   HOH1  0   0.467   4.3158   0.8250   0.0827
 6B0  H2   H   HCH2  0   0.228   2.2811   1.4637   0.9510
 6B0  H3   H   HCH2  0   0.226   2.2782   1.5151  -0.8048
 6B0  H4   H   HCR6  0   0.271   2.5156  -1.8948   0.0001
 6B0  H5   H   HCR6  0   0.271   0.6503  -3.4956  -0.0495
 6B0  H6   H   HCR6  0   0.287  -1.6861  -2.6914  -0.0542

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 6B0  CL2  C09  single    1.727  0.020  1.727
 6B0  CL1  C07  single    1.724  0.020  1.724
 6B0  C09  C07  aromatic  1.390  0.020  1.390
 6B0  C09  C03  aromatic  1.395  0.020  1.395
 6B0  C07  C06  aromatic  1.386  0.020  1.386
 6B0  O01  C02  single    1.401  0.020  1.401
 6B0  C02  C03  single    1.505  0.020  1.505
 6B0  C03  C04  aromatic  1.390  0.020  1.390
 6B0  C06  C05  aromatic  1.384  0.020  1.384
 6B0  C04  C05  aromatic  1.387  0.020  1.387
 6B0  O01  H1   single    0.850  0.020  0.980
 6B0  C02  H2   single    0.970  0.020  1.090
 6B0  C02  H3   single    0.970  0.020  1.090
 6B0  C04  H4   single    0.930  0.020  1.080
 6B0  C05  H5   single    0.930  0.020  1.080
 6B0  C06  H6   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 6B0  H1   O01  C02  108.01  3.000
 6B0  H3   C02  H2   106.23  3.000
 6B0  H3   C02  C03  108.61  3.000
 6B0  H2   C02  C03  108.67  3.000
 6B0  H3   C02  O01  111.72  3.000
 6B0  H2   C02  O01  111.79  3.000
 6B0  C03  C02  O01  109.70  3.000
 6B0  C09  C03  C04  118.11  3.000
 6B0  C04  C03  C02  121.79  3.000
 6B0  C09  C03  C02  120.10  3.000
 6B0  H4   C04  C05  119.49  3.000
 6B0  H4   C04  C03  119.61  3.000
 6B0  C05  C04  C03  120.89  3.000
 6B0  H5   C05  C06  119.42  3.000
 6B0  H5   C05  C04  119.92  3.000
 6B0  C06  C05  C04  120.65  3.000
 6B0  H6   C06  C07  119.93  3.000
 6B0  H6   C06  C05  120.96  3.000
 6B0  C07  C06  C05  119.11  3.000
 6B0  C09  C07  CL1  120.42  3.000
 6B0  C09  C07  C06  120.26  3.000
 6B0  CL1  C07  C06  119.31  3.000
 6B0  CL2  C09  C07  119.66  3.000
 6B0  C07  C09  C03  120.97  3.000
 6B0  CL2  C09  C03  119.36  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 6B0  CONST_01  C06  C07  C09  C03     0.00   0.0  0
 6B0  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 6B0  CONST_03  C07  C09  C03  C04     0.00   0.0  0
 6B0  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 6B0  CONST_05  C09  C07  C06  C05     0.00   0.0  0
 6B0  CONST_06  C09  C03  C04  C05     0.00   0.0  0
 6B0  CONST_07  C07  C09  C03  C02   180.00   0.0  0
 6B0  CONST_08  C05  C04  C03  C02   180.00   0.0  0
 6B0  CONST_09  CL1  C07  C09  C03   180.00   0.0  0
 6B0  CONST_10  CL2  C09  C03  C04   180.00   0.0  0
 6B0  CONST_11  CL1  C07  C06  C05   180.00   0.0  0
 6B0  CONST_12  CL2  C09  C07  C06   180.00   0.0  0
 6B0  CONST_13  H5   C05  C04  C03   180.00   0.0  0
 6B0  CONST_14  H6   C06  C05  C04   180.00   0.0  0
 6B0  CONST_15  H4   C04  C05  C06   180.00   0.0  0
 6B0  Var_01    C09  C03  C02  O01  -179.16  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 6B0  plan-1  C02  0.020
 6B0  plan-1  C03  0.020
 6B0  plan-1  C04  0.020
 6B0  plan-1  C05  0.020
 6B0  plan-1  C06  0.020
 6B0  plan-1  C07  0.020
 6B0  plan-1  CL1  0.020
 6B0  plan-1  C09  0.020
 6B0  plan-1  CL2  0.020
 6B0  plan-1  H4   0.020
 6B0  plan-1  H5   0.020
 6B0  plan-1  H6   0.020

